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• 2020

  Defects and Dopants in CaFeSi2O6: classical and DFT simulations

  Kuganathan, N. & Chroneos, A., 10 Mar 2020, In: Energies. 13, 5, 16 p., 1285.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Density functional theory
  • Density Functional
  • Calcium
  • Doping (additives)
  • Defects
  2 Citations (Scopus)

  6 Downloads (Pure)
• 2018

  Defects and lithium migration in Li₂CuO₂

  Kordatos, A., Kuganathan, N., Kelaidis, N., Iyngaran, P. & Chroneos, A., 30 Apr 2018, In: Scientific Reports. 8, 1, 6754.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Lithium
  • Aluminum
  • Electrodes
  • Ions
  • Kinetics
  24 Citations (Scopus)

  25 Downloads (Pure)

• The CiCs(SiI)n defect in silicon from a density functional theory perspective

  Christopoulos, S., Sgourou, E. N., Vovk, R. V., Chroneos, A. & Londos, C. A., Apr 2018, In: Materials. 11, 4, 6 p., 612.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Density functional theory
  • Silicon
  • density functional theory
  • Defects
  • defects
  4 Citations (Scopus)

  20 Downloads (Pure)
• 2016

  S-functionalized MXenes as electrode materials for Li-ion batteries

  Zhu, J., Chroneos, A., Eppinger, J. & Schwingenschlögl, U., Dec 2016, In: Applied Materials Today. 5, p. 19-24 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Diffusion barriers
  • Lithium-ion batteries
  • Electrodes
  • Density functional theory
  • Substitution reactions
  39 Citations (Scopus)

  246 Downloads (Pure)
• 2020

  Structural, defect, transport and dopant properties of AgNbO3

  Kuganathan, N. & Chroneos, A., 1 Sep 2020, In: chemnanomat. 6, 9, p. 1337-1345 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Transport properties
  • Doping (additives)
  • Structural properties
  • Defects
  • Ions
• 2016

  Conductivity of YBCO ceramics in a wide range of temperatures and hafnium impurities concentrations

  Savich, S. V., Samoilov, A. V., Samsonik, A. L., Sukhov, V. N., Tiutierieva, K. V., Rusalovich, A. I., Vovk, R. V., Boynik, A. B. & Chroneos, A., 2016, In: Functional Materials. 23, 1, p. 21-26

  Research output: Contribution to journal › Article

  Open Access

  • Hafnium
  • Impurities
  • barium copper yttrium oxide
  • Temperature
  • Scattering

• Relative concentrations of carbon related defects in silicon

  Christopoulos, S., Parfitt, D., Sgourou, E. N., Londos, C. A., Vovk, R. V. & Chroneos, A., Nov 2016, In: Journal of Materials Science: Materials in Electronics. 27, 11, p. 11268–11272 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Silicon
  • Carbon
  • Defects
  • carbon
  • defects
  1 Citation (Scopus)

• Electrophysical properties of nanoporous cerium dioxide–water system

  Biletskyi, V. I., Bogdanov, V. V., Boyko, Y. I., Vovk, R. V., Khadzhai, G. Y., Goulatis, I. L. & Chroneos, A., 7 Oct 2016, In: Journal of Materials Science: Materials in Electronics. p. 1-3

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Cerium
  • cerium
  • Phase transitions
  • ceric oxide
  • impedance
  13 Downloads (Pure)
• 2017

  Defect Chemistry and Migration Processes in Disordered Oxides

  Kordatos, A., Kelaidis, N., Christopoulos, S., Parfitt, D. & Chroneos, A., Sep 2017.

  Research output: Contribution to conference › Abstract

  • chemistry
  • ionic diffusion
  • oxides
  • solid oxide fuel cells
  • defects

• Impact of isovalent doping on the formation of the CiOi(SiI)n defects in silicon

  Christopoulos, S., Sgourou, E. N., Vovk, R. V., Chroneos, A. & Londos, C. A., Sep 2017, In: Solid State Communications. 263, p. 19-22 4 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Silicon
  • Doping (additives)
  • Germanium
  • Defects
  • defects
  6 Citations (Scopus)

  13 Downloads (Pure)
• 2016

  Controlling A-center concentration in silicon through isovalent doping: Mass action analysis

  Christopoulos, S., Parfitt, D. C., Sgourou, E. N., Londos, C. A., Vovk, R. V. & Chroneos, A., May 2016, In: Journal of Materials Science: Materials in Electronics. 27, 5, p. 4385-4391

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Silicon
  • Doping (additives)
  • Oxygen vacancies
  • silicon
  • Tin
  2 Citations (Scopus)

  35 Downloads (Pure)
• 2017

  Diffusion in energy materials: Governing dynamics from atomistic modelling

  Parfitt, D., Kordatos, A., Filippatos, P. P. & Chroneos, A., Sep 2017, In: Applied Physics Reviews. 4, 3, 031305.

  Research output: Contribution to journal › Book/Film/Article review › peer-review

  • solid oxide fuel cells
  • electric batteries
  • ionic diffusion
  • cleaners
  • energy conversion
  7 Citations (Scopus)
• 2018

  Isovalent doping and the CiOi defect in germanium

  Christopoulos, S., Sgourou, E. N., Vovk, R. V., Chroneos, A. & Londos, C. A., Mar 2018, In: Journal of Materials Science: Materials in Electronics. 29, 5, p. 4261–4265 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Germanium
  • Doping (additives)
  • germanium
  • Defects
  • defects
  1 Citation (Scopus)

  14 Downloads (Pure)
• 2020

  Mayenite Electrides and Their Doped Forms for Oxygen Reduction Reaction in Solid Oxide Fuel Cells

  Kuganathan, N., Vovk, R. & Chroneos, A., 22 Sep 2020, In: Energies. 13, 18, 14 p., 4978.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Solid Oxide Fuel Cell
  • Encapsulation
  • Oxygen
  • Solid oxide fuel cells (SOFC)
  • Cathodes
  3 Downloads (Pure)
• 2017

  Synthesis and physical properties of (Zr1−x,Tix)3AlC2MAX phases

  Zapata-Solvas, E., Hadi, M., Horlait, D., Parfitt, D., Thibaud, A., Chroneos, A. & Lee, W., Aug 2017, In: Journal of the American Ceramic Society. 100, 8, p. 3393-3401 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Density functional theory
  • Lattice constants
  • Physical properties
  • Mechanical properties
  • Vickers hardness
  39 Citations (Scopus)

  23 Downloads (Pure)
• 2018

  Defect pair formation in fluorine and nitrogen codoped TiO₂

  Kordatos, A., Kelaidis, N. & Chroneos, A., 28 Apr 2018, In: Journal of Applied Physics. 123, 16, 161510.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • titanium oxides
  • fluorine
  • nitrogen
  • defects
  • nitrogen oxides
  4 Citations (Scopus)

  34 Downloads (Pure)
• 2016

  Synthesis and DFT investigation of new bismuth-containing MAX phases

  Horlait, D., Middleburgh, S. C., Chroneos, A. & Lee, W. E., 7 Jan 2016, In: Scientific Reports. 6, 18829.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • bismuth
  • synthesis
  • transition metals
  • density functional theory
  • ceramics
  71 Citations (Scopus)

  13 Downloads (Pure)
• 2020

  Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60

  Kuganathan, N. & Chroneos, A., 19 Aug 2020, In: Surfaces. 3, p. 408-422 15 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • adsorption
  • hydrogen
  • clean energy
  • energy sources
  • density functional theory
  1 Downloads (Pure)

• Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al2O3 (C12A7)

  Kuganathan, N. & Chroneos, A., 26 Mar 2020, In: Energies. 13, 7, 9 p., 1457.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Oxides
  • Encapsulation
  • Lithium
  • Ions
  • Gas
  1 Citation (Scopus)

  8 Downloads (Pure)

• The Interstitial Carbon–Dioxygen Center in Irradiated Silicon

  Postidi, M., Kuganathan, N., Christopoulos, S., Chroneos, A., Angeletos, T., Sarlis, N. & Londis, C., Nov 2020, In: Crystals. 10, 11, p. 1-11 11 p., 1005.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Silicon
  • interstitials
  • Defects
  • Carbon
  • defects
  2 Downloads (Pure)

• A perspective on MXenes: Their synthesis, properties, and recent applications

  Papadopoulou, K. A., Chroneos, A., Parfitt, D. & Christopoulos, S. R. G., 5 Nov 2020, In: Journal of Applied Physics. 128, 11 p., 170902.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  File

  • synthesis
  • biotechnology
  • wireless communication
  • energy storage
  • ceramics
  4 Downloads (Pure)
• 2016

  Investigation of oxygen self-diffusion in PuO2 by combining molecular dynamics with thermodynamic calculations

  Saltas, V., Chroneos, A., Cooper, M. W. D., Fitzpatrick, M. E. & Vallianatos, F., 26 Oct 2016, In: RSC Advances. 6, 105, p. 103641-103649 9 p.

  Research output: Contribution to journal › Article

  Open Access

  File

  • Molecular dynamics
  • Chemical activation
  • Thermodynamics
  • Oxygen
  • Plutonium
  5 Citations (Scopus)

  22 Downloads (Pure)
• 2018

  Defects, Dopants and Lithium Mobility in Li ₉ v ₃ (P ₂ O ₇ ) ₃ (PO ₄ ) ₂

  Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 25 May 2018, In: Scientific Reports. 8, 1, 8140.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • lithium
  • defects
  • activation energy
  • lithium batteries
  • chemistry
  18 Citations (Scopus)

  15 Downloads (Pure)

• Physical properties and defect processes of M3SnC2 (M = Ti, Zr, Hf) MAX phases: Effect of M-elements

  Hadi, M. A., Christopoulos, S., Naqib, S. H., Chroneos, A., Fitzpatrick, M. & Islam, A. K. M. A., 5 Jun 2018, In: Journal of Alloys and Compounds. 748, p. 804-813 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Fermi surface
  • Debye temperature
  • Lattice constants
  • Electronic density of states
  • Physical properties
  22 Citations (Scopus)

  32 Downloads (Pure)
• 2016

  Plasma engineering of graphene

  Dey, A., Chroneos, A., Braithwaite, N. S. J., Gandhiraman, R. P. & Krishnamurthy, S., 22 Apr 2016, In: Applied Physics Reviews. 3, 021301.

  Research output: Contribution to journal › Article

  Open Access

  File

  • graphene
  • engineering
  • controllability
  • nanotechnology
  • materials science
  73 Citations (Scopus)

  388 Downloads (Pure)

• Physical properties of the recently discovered Zr2(Al1−x Bi x )C MAX phases

  Hadi, M. A., Vovk, R. V. & Chroneos, A., Nov 2016, In: Journal of Materials Science: Materials in Electronics. 27, 11, p. 11925-11933 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Fermi level
  • Lattice constants
  • Optical conductivity
  • Physical properties
  • physical properties
  37 Citations (Scopus)

  17 Downloads (Pure)
• 2018

  Defects, Dopants and Sodium Mobility in Na₂MnSiO₄

  Kuganathan, N. & Chroneos, A., 1 Dec 2018, In: Scientific Reports. 8, 1, 7 p., 14669.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Sodium
  • Manganese
  • Cations
  • Electrodes
  • Ions
  21 Citations (Scopus)

  8 Downloads (Pure)
• 2017

  Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling

  Kelaidis, N., Christopoulos, S., Parfitt, D., Fitzpatrick, M. & Chroneos, A., Sep 2017.

  Research output: Contribution to conference › Abstract

  • nuclear fuels
  • radioactive wastes
  • defects
  • operating temperature
  • transition metals
• 2018

  Intrinsic defect processes and elastic properties of Ti3AC2 (A = Al, Si, Ga, Ge, In, Sn) MAX phases

  Christopoulos, S., Filippatos, P-P., Hadi, M. A., Kelaidis, N., Fitzpatrick, M. & Chroneos, A., 14 Jan 2018, In: Journal of Applied Physics. 123, 2, 025103.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • elastic properties
  • defects
  • nuclear fuels
  • operating temperature
  • transition metals
  18 Citations (Scopus)

  89 Downloads (Pure)

• Defect process and lithium diffusion in Li₂TiO₃

  Kuganathan, N., Kordatos, A., Fitzpatrick, M. E., Vovk, R. V. & Chroneos, A., 1 Dec 2018, In: Solid State Ionics. 327, p. 93-98 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Vacancies
  • Lithium
  • lithium
  • Defects
  • defects
  26 Citations (Scopus)

• Smartphones as an integrated platform for monitoring driver behaviour: The role of sensor fusion and connectivity

  Kanarachos, S., Christopoulos, S. & Chroneos, A., Oct 2018, In: Transportation Research Part C: Emerging Technologies. 95, p. 867-882 16 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • transportation system
  • Smartphones
  • driver
  • Fusion reactions
  • monitoring
  35 Citations (Scopus)

  144 Downloads (Pure)

• Reactor pressure vessel embrittlement: Insights from neural network modelling

  Mathew, J., Parfitt, D., Wilford, K., Riddle, N., Alamaniotis, M., Chroneos, A. & Fitzpatrick, M. E., 15 Apr 2018, In: Journal of Nuclear Materials. 502, p. 311-322 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • pressure vessels
  • Embrittlement
  • embrittlement
  • Pressure vessels
  • reactors
  9 Citations (Scopus)

  32 Downloads (Pure)
• 2016

  Effect of Hafnium Impurities on the Magnetoresistance of YBa2Cu3O7−δ

  Savich, S. V., Samoylov, A. V., Kamchatnaya, S. N., Goulatis, I. L., Vovk, R. V., Chroneos, A., Solovjov, A. L. & Omelchenko, L. V., 21 Nov 2016, In: Journal of Low Temperature Physics. (in press)

  Research output: Contribution to journal › Article

  Open Access

  File

  • barium copper yttrium oxide
  • Hafnium
  • Magnetoresistance
  • hafnium
  • Impurities
  1 Citation (Scopus)

  18 Downloads (Pure)
• 2020

  Defect, transport, and dopant properties of andradite garnet Ca3Fe2Si3O12

  Kuganathan, N., Ganeshalingam, S. & Chroneos, A., 1 Jul 2020, In: AIP Advances. 10, 7, 8 p., 075004.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • garnets
  • transport properties
  • defects
  • ions
  • electric batteries
  1 Citation (Scopus)

  4 Downloads (Pure)

• Elastic behaviour and radiation tolerance in Nb-based 211 MAX phases

  Hadi, M. A., Christopoulos, S., Chroneos, A., Naqib, S. H. & Islam, A. K. M. A., Dec 2020, In: Materials Today Communications. 25, 101499.

  Research output: Contribution to journal › Article › peer-review

  • Radiation
  • Carbides
  • Density functional theory
  • Thermal shock
  • Anisotropy
  1 Citation (Scopus)
• 2016

  Infrared studies of the evolution of the CiOi(SiI) defect in irradiated Si upon isothermal anneals

  Angeletos, T., Chroneos, A. & Londos, C. A., 31 Mar 2016, In: Journal of Applied Physics. 119, 125704.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • defects
  • annealing
  • liquid helium
  • interstitials
  • room temperature
  7 Citations (Scopus)

  30 Downloads (Pure)
• 2020

  Defects and Calcium Diffusion in Wollastonite

  Nimasha, S., Ganeshalingam, S., Kuganathan, N., Davazoglou, K. & Chroneos, A., 2 Nov 2020, In: chemistry. 2, 4, p. 937-946 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • calcium
  • defects
  • minerals
  • ions
  • interstitials
  3 Downloads (Pure)
• 2016

  Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications

  Zhu, J., Chroneos, A. & Schwingenschlögl, U., Mar 2016, In: Nanoscale. 8, p. 7272-7277 6 p.

  Research output: Contribution to journal › Article

  Open Access

  File

  • Silicene
  • Diffusion barriers
  • Lithium-ion batteries
  • Electronic properties
  • Magnesium Chloride
  30 Citations (Scopus)

  61 Downloads (Pure)
• 2017

  Grain Boundary Diffusion in Fluorite Structured Oxides

  Christopoulos, S., Parfitt, D., Fossati, P., Kelaidis, N. & Chroneos, A., Sep 2017.

  Research output: Contribution to conference › Poster

  • fluorite
  • grain boundaries
  • oxides
  • cations
  • impurities
• 2018

  Review of Recent Studies on Solution Combustion Synthesis of Nanostructured Catalysts

  Thoda, O., Xanthopoulou, G., Vekinis, G. & Chroneos, A., Aug 2018, In: Advanced Engineering Materials. 20, 8, 1800047.

  Research output: Contribution to journal › Review article › peer-review

  • Combustion synthesis
  • combustion synthesis
  • catalysts
  • Catalysts
  • Nanocatalysts
  30 Citations (Scopus)
• 2017

  M3AlC2 MAX phases for nuclear applications

  Christopoulos, S., Fitzpatrick, M. & Chroneos, A., 6 Sep 2017.

  Research output: Contribution to conference › Abstract

  • Nuclear fuel cladding
  • Density functional theory
  • Transition metals
  • Defects
  • Radioactive wastes

• The C_iO_i(Si_I)₂ defect in silicon: Density functional theory calculations

  Christopoulos, S. R. G., Sgourou, E. N., Angeletos, T., Vovk, R. V., Chroneos, A. & Londos, C. A., Jul 2017, In: Journal of Materials Science: Materials in Electronics. 28, 14, p. 10295-10297 3 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Density functional theory
  • Silicon
  • density functional theory
  • Defects
  • defects
  7 Citations (Scopus)

  20 Downloads (Pure)
• 2020

  A carbon-doped tantalum dioxyfluoride as a superior electron transport material for high performance organic optoelectronics

  Vasilopoulou, M., Mohd Yusoff, A. R. B., Kuganathan, N., Bao, X., Verykios, A., Polydorou, E., Armadorou, K-K., Soultati, A., Papadimitropoulos, G., Irfan Haider, M., Fakharuddin, A., C. Palilis, L., Kennou, S., Chroneos, A., Argitis, P. & Davazogloua, D., Apr 2020, In: Nano Energy. 70, 104508.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Electron Transport
  • Tantalum
  • Oxides
  • Optoelectronic devices
  • Carbon
  2 Citations (Scopus)

  3 Downloads (Pure)
• 2016

  Activation volumes of oxygen self-diffusion in fluorite structured oxides

  Christopoulos, S-R. G., Kordatos, A., Cooper, M. W. D., Fitzpatrick, M. E. & Chroneos, A., 27 Oct 2016, In: Materials Research Express. 3, 10, 105504.

  Research output: Contribution to journal › Article › peer-review

  • Fluorspar
  • Oxides
  • Chemical activation
  • Oxygen
  • Molecular dynamics
  2 Citations (Scopus)
• 2017

  Hydrogen and nitrogen codoping of anatase TiO₂ for efficiency enhancement in organic solar cells

  Vasilopoulou, M., Kelaidis, N., Polydorou, E., Soultati, A., Davazoglou, D., Argitis, P., Papadimitropoulos, G., Tsikritzis, D., Kennou, S., Auras, F., Georgiadou, D. G., Christopoulos, S. R. G. & Chroneos, A., 2017, In: Scientific Reports. 7, 1, 17839.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • anatase
  • solar cells
  • nitrogen
  • hydrogen
  • augmentation
  17 Citations (Scopus)

  15 Downloads (Pure)
• 2016

  Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

  Akande, S. O., Chroneos, A., Vasilopoulou, M., Kennou, S. & Schwingenschlögl, U., 29 Sep 2016, In: Journal of Materials Chemistry C Materials for optical, magnetic and electronic devices. 4, 40, p. 9526-9531 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • molybdenum trioxide
  • Photoemission
  • Density functional theory
  • Vacancies
  • Electrochromism
  14 Citations (Scopus)

  30 Downloads (Pure)

• Modification of superconducting and resistive properties of HoBa2Cu3O7−δ single crystals under application-removal of high hydrostatic pressure

  Vovk, R. V., Khadzhai, G. Y., Dobrovolskiy, O. V., Kamchatna, S. N. & Chroneos, A., 28 Jun 2016, In: Modern Physics Letters B. 30, 1650188.

  Research output: Contribution to journal › Article

  Open Access

  • electrical resistance
  • hydrostatic pressure
  • single crystals
  • temperature dependence
  • augmentation
  17 Citations (Scopus)

• Attempts to synthesise quaternary MAX phases (Zr,M)2AlC and Zr2(Al,A)C as a way to approach Zr2AlC

  Horlait, D., Grasso, S., Chroneos, A. & Lee, W. E., 9 Feb 2016, In: Materials Research Letters. 4, 3, p. 137-144

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Antimony
  47 Citations (Scopus)

  26 Downloads (Pure)
• 2020

  Defects, Diffusion and Dopants in Sillimanite

  Sukumar, R., Iyngaran, P., Kuganathan, N. & Chroneos, A., 29 Sep 2020, In: Minerals. 10, 10, p. 1-10 10 p., 857.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • sillimanite
  • Doping (additives)
  • Positive ions
  • defect
  • Ions
  10 Downloads (Pure)

• Atomic structure and electronic properties of hydrogenated X (=C, Si, Ge, and Sn) doped TiO2: A theoretical perspective

  Filippatos, P. P., Kelaidis, N., Vasilopoulou, M., Davazoglou, D. & Chroneos, A., 13 Nov 2020, In: AIP Advances. 10, 11, p. 115316-1 to 115316-11 11 p., 115316.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • anatase
  • atomic structure
  • hydrogenation
  • electronics
  • renewable energy
  2 Downloads (Pure)